The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis.
The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis.
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DOI：
10.1063/1.4802188
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发表时间：
2013-04
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通讯作者：
Yexin Feng;Xiaolong Yao;Mei Wang;Zhenpeng Hu;Xiaoguang Luo;Hui-Tian Wang;Lixin Zhang
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文献类型：
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作者：
Yexin Feng;Xiaolong Yao;Mei Wang;Zhenpeng Hu;Xiaoguang Luo;Hui-Tian Wang;Lixin Zhang
氮化碳片是一种很有前途的阴极氧还原催化用铂替代材料。使用第一性原理计算与全局优化方法，我们寻找最稳定的结构的单层碳氮化物在不同的C：N比。结果表明，该比值越大，得到的结构在能量上越有利，C，N原子越倾向于呈现sp（2）构型.一个火山的形状被揭示的曲线上的代表O2吸附能的表与比率。在2.0-3.0的范围内，片层不仅具有比稳定的石墨-C_3N_4更低的形成能，而且可以潜在地与Pt一样有效地催化氧还原。
Carbon nitride sheets are promising Pt replacement materials for cathode oxygen reduction catalysis. Using first principles calculations with a global optimization method, we search for the most stable structures of the monolayer carbon nitrides at various C:N ratios. The results show that the larger the ratio, the more energetically favorable the obtained structures, and the more preferably for the C, N atoms to assume sp(2) configurations. A volcano shape is revealed for the curve of the representative O2 adsorption energies on the sheets vs. the ratios. In the ratio range of 2.0-3.0, the sheets not only have lower formation energies than the stable graphitic-C3N4, but also can potentially catalyze the oxygen reduction as efficiently as Pt.